[1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

C27H34F4O4S2 — CID 87108847

IUPAC[1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCOc1ccc2cc(S3(OS(=O)(=O)C(F)(F)C(F)(F)C4CC5CCC4C5)CCCC3)ccc2c1
InChIInChI=1S/C27H34F4O4S2/c1-2-3-12-34-23-10-8-21-18-24(11-9-20(21)17-23)36(13-4-5-14-36)35-37(32,33)27(30,31)26(28,29)25-16-19-6-7-22(25)15-19/h8-11,17-19,22,25H,2-7,12-16H2,1H3
InChIKeyYOGZQWULWRWVSX-UHFFFAOYSA-N
MW562.69 g/mol
LogP7.90
Rot. Bonds10

About [1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

[1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87108847) has the molecular formula C27H34F4O4S2 and a molecular weight of 562.69 g/mol. Its IUPAC name is [1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name[1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87108847
Molecular FormulaC27H34F4O4S2
Molecular Weight562.69 g/mol
Exact Mass562.18
IUPAC Name[1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCOc1ccc2cc(S3(OS(=O)(=O)C(F)(F)C(F)(F)C4CC5CCC4C5)CCCC3)ccc2c1
InChIInChI=1S/C27H34F4O4S2/c1-2-3-12-34-23-10-8-21-18-24(11-9-20(21)17-23)36(13-4-5-14-36)35-37(32,33)27(30,31)26(28,29)25-16-19-6-7-22(25)15-19/h8-11,17-19,22,25H,2-7,12-16H2,1H3
InChIKeyYOGZQWULWRWVSX-UHFFFAOYSA-N
XLogP7.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of [1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 87108847) is [1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for [1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for [1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is CCCCOc1ccc2cc(S3(OS(=O)(=O)C(F)(F)C(F)(F)C4CC5CCC4C5)CCCC3)ccc2c1.
What is the InChIKey of [1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is YOGZQWULWRWVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F4O4S2/c1-2-3-12-34-23-10-8-21-18-24(11-9-20(21)17-23)36(13-4-5-14-36)35-37(32,33)27(30,31)26(28,29)25-16-19-6-7-22(25)15-19/h8-11,17-19,22,25H,2-7,12-16H2,1H3.
What are the key properties of [1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
[1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 562.69 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87108847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).